N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanamide

C18H20FN7O — CID 166416460

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanamide
SMILESC#CCCC1(CCNC(=O)C(Cc2cccc(F)c2)n2nnnc2C)N=N1
InChIInChI=1S/C18H20FN7O/c1-3-4-8-18(22-23-18)9-10-20-17(27)16(26-13(2)21-24-25-26)12-14-6-5-7-15(19)11-14/h1,5-7,11,16H,4,8-10,12H2,2H3,(H,20,27)
InChIKeyZFEBIVJYWLJPSB-UHFFFAOYSA-N
MW369.40 g/mol
LogP1.99
Rot. Bonds9

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanamide (PubChem CID 166416460) has the molecular formula C18H20FN7O and a molecular weight of 369.40 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanamide
PubChem CID166416460
Molecular FormulaC18H20FN7O
Molecular Weight369.40 g/mol
Exact Mass369.17
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanamide
SMILESC#CCCC1(CCNC(=O)C(Cc2cccc(F)c2)n2nnnc2C)N=N1
InChIInChI=1S/C18H20FN7O/c1-3-4-8-18(22-23-18)9-10-20-17(27)16(26-13(2)21-24-25-26)12-14-6-5-7-15(19)11-14/h1,5-7,11,16H,4,8-10,12H2,2H3,(H,20,27)
InChIKeyZFEBIVJYWLJPSB-UHFFFAOYSA-N
XLogP1.99
TPSA97.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[[3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]amino]ethyl]benzoic acid
CID 119168903
3-[[3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]amino]-2-methylpropanoic acid
CID 119237695
3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)-N-(4-propylphenyl)propanamide
CID 112828978
3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)-N-(oxolan-3-ylmethyl)propanamide
CID 51082128
3-(3-fluorophenyl)-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-(5-methyltetrazol-1-yl)propanamide
CID 120888827
N-[2-(aminomethyl)cyclopentyl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanamide
CID 119602128
3-(3-fluorophenyl)-N-(2-methylpiperidin-3-yl)-2-(5-methyltetrazol-1-yl)propanamide
CID 120575920
(2R)-3-(3-fluorophenyl)-N-[(1R)-4-hydroxy-1-phenylbutyl]-2-(5-methyltetrazol-1-yl)propanamide
CID 97075096
1-[3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]piperidine-4-carboxylic acid
CID 119166807
3-(3-fluorophenyl)-1-[4-(methylamino)piperidin-1-yl]-2-(5-methyltetrazol-1-yl)propan-1-one;hydrochloride
CID 119561159
3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one
CID 112828850
3-(4-fluorophenyl)-N-[2-(methylamino)ethyl]-2-(5-methyltetrazol-1-yl)propanamide;hydrochloride
CID 119500200

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanamide (CID 166416460) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanamide is C#CCCC1(CCNC(=O)C(Cc2cccc(F)c2)n2nnnc2C)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanamide?
The InChIKey is ZFEBIVJYWLJPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN7O/c1-3-4-8-18(22-23-18)9-10-20-17(27)16(26-13(2)21-24-25-26)12-14-6-5-7-15(19)11-14/h1,5-7,11,16H,4,8-10,12H2,2H3,(H,20,27).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanamide has a molecular weight of 369.40 g/mol, XLogP of 1.99, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanamide is sourced from PubChem (CID 166416460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).